9-hydroxy-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one

C18H22F3NO3 — CID 70497120

IUPAC9-hydroxy-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
SMILESC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCC2(CCC(O)CC2)OC1=O
InChIInChI=1S/C18H22F3NO3/c1-12(13-2-4-14(5-3-13)18(19,20)21)22-11-10-17(25-16(22)24)8-6-15(23)7-9-17/h2-5,12,15,23H,6-11H2,1H3/t12-,15?,17?/m0/s1
InChIKeyGLQMGCYGKWSFQC-VWDMACCTSA-N
MW357.37 g/mol
LogP4.28
Rot. Bonds2

About 9-hydroxy-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one

9-hydroxy-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one (PubChem CID 70497120) has the molecular formula C18H22F3NO3 and a molecular weight of 357.37 g/mol. Its IUPAC name is 9-hydroxy-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name9-hydroxy-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
PubChem CID70497120
Molecular FormulaC18H22F3NO3
Molecular Weight357.37 g/mol
Exact Mass357.16
IUPAC Name9-hydroxy-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
SMILESC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCC2(CCC(O)CC2)OC1=O
InChIInChI=1S/C18H22F3NO3/c1-12(13-2-4-14(5-3-13)18(19,20)21)22-11-10-17(25-16(22)24)8-6-15(23)7-9-17/h2-5,12,15,23H,6-11H2,1H3/t12-,15?,17?/m0/s1
InChIKeyGLQMGCYGKWSFQC-VWDMACCTSA-N
XLogP4.28
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one?
The IUPAC name of 9-hydroxy-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one (CID 70497120) is 9-hydroxy-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one.
What is the SMILES notation for 9-hydroxy-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one?
The canonical SMILES for 9-hydroxy-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one is C[C@@H](c1ccc(C(F)(F)F)cc1)N1CCC2(CCC(O)CC2)OC1=O.
What is the InChIKey of 9-hydroxy-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one?
The InChIKey is GLQMGCYGKWSFQC-VWDMACCTSA-N. The full InChI is InChI=1S/C18H22F3NO3/c1-12(13-2-4-14(5-3-13)18(19,20)21)22-11-10-17(25-16(22)24)8-6-15(23)7-9-17/h2-5,12,15,23H,6-11H2,1H3/t12-,15?,17?/m0/s1.
What are the key properties of 9-hydroxy-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one?
9-hydroxy-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one has a molecular weight of 357.37 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one is sourced from PubChem (CID 70497120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).